8,34-dinaphthalen-2-yl-8,20,34,46-tetraza-19,45-diborapentadecacyclo[26.24.1.12,20.13,7.129,33.09,18.011,16.021,26.035,44.038,43.046,53.047,52.019,56.027,55.045,54]hexapentaconta-1,3(56),4,6,9,11,13,15,17,21,23,25,27(55),28(53),29(54),30,32,35(44),36,38,40,42,47,49,51-pentacosaene;(2Z,4Z)-hexa-2,4-diene;1-methyl-3-phenylbenzene;prop-1-ene

C92H68B2N4 — CID 166527838

About 8,34-dinaphthalen-2-yl-8,20,34,46-tetraza-19,45-diborapentadecacyclo[26.24.1.12,20.13,7.129,33.09,18.011,16.021,26.035,44.038,43.046,53.047,52.019,56.027,55.045,54]hexapentaconta-1,3(56),4,6,9,11,13,15,17,21,23,25,27(55),28(53),29(54),30,32,35(44),36,38,40,42,47,49,51-pentacosaene;(2Z,4Z)-hexa-2,4-diene;1-methyl-3-phenylbenzene;prop-1-ene

8,34-dinaphthalen-2-yl-8,20,34,46-tetraza-19,45-diborapentadecacyclo[26.24.1.12,20.13,7.129,33.09,18.011,16.021,26.035,44.038,43.046,53.047,52.019,56.027,55.045,54]hexapentaconta-1,3(56),4,6,9,11,13,15,17,21,23,25,27(55),28(53),29(54),30,32,35(44),36,38,40,42,47,49,51-pentacosaene;(2Z,4Z)-hexa-2,4-diene;1-methyl-3-phenylbenzene;prop-1-ene (PubChem CID 166527838) has the molecular formula C92H68B2N4 and a molecular weight of 1251.21 g/mol. Its IUPAC name is 8,34-dinaphthalen-2-yl-8,20,34,46-tetraza-19,45-diborapentadecacyclo[26.24.1.12,20.13,7.129,33.09,18.011,16.021,26.035,44.038,43.046,53.047,52.019,56.027,55.045,54]hexapentaconta-1,3(56),4,6,9,11,13,15,17,21,23,25,27(55),28(53),29(54),30,32,35(44),36,38,40,42,47,49,51-pentacosaene;(2Z,4Z)-hexa-2,4-diene;1-methyl-3-phenylbenzene;prop-1-ene.

Molecular Properties

• Compound Name: 8,34-dinaphthalen-2-yl-8,20,34,46-tetraza-19,45-diborapentadecacyclo[26.24.1.12,20.13,7.129,33.09,18.011,16.021,26.035,44.038,43.046,53.047,52.019,56.027,55.045,54]hexapentaconta-1,3(56),4,6,9,11,13,15,17,21,23,25,27(55),28(53),29(54),30,32,35(44),36,38,40,42,47,49,51-pentacosaene;(2Z,4Z)-hexa-2,4-diene;1-methyl-3-phenylbenzene;prop-1-ene
• PubChem CID: 166527838
• Molecular Formula: C92H68B2N4
• Molecular Weight: 1251.21 g/mol
• Exact Mass: 1250.56
• IUPAC Name: 8,34-dinaphthalen-2-yl-8,20,34,46-tetraza-19,45-diborapentadecacyclo[26.24.1.12,20.13,7.129,33.09,18.011,16.021,26.035,44.038,43.046,53.047,52.019,56.027,55.045,54]hexapentaconta-1,3(56),4,6,9,11,13,15,17,21,23,25,27(55),28(53),29(54),30,32,35(44),36,38,40,42,47,49,51-pentacosaene;(2Z,4Z)-hexa-2,4-diene;1-methyl-3-phenylbenzene;prop-1-ene
• SMILES: C/C=C\C=C/C.C=CC.Cc1cccc(-c2ccccc2)c1.c1cc2c3c(c1)N(c1ccc4ccccc4c1)c1cc4ccccc4cc1B3n1c3ccccc3c3c4c5c(c-2c31)c1ccccc1n5B1c2c-4cccc2N(c2ccc3ccccc3c2)c2ccc3ccccc3c21
• InChI: InChI=1S/C70H40B2N4.C13H12.C6H10.C3H6/c1-3-18-44-37-48(34-31-41(44)15-1)73-59-30-14-26-54-65-62-51-23-9-11-27-56(51)75-69(62)64(63-52-24-10-12-28-57(52)76(70(63)65)72(68(54)59)66-50-22-8-7-17-43(50)33-36-60(66)73)53-25-13-29-58-67(53)71(75)55-39-46-20-5-6-21-47(46)40-61(55)74(58)49-35-32-42-16-2-4-19-45(42)38-49;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-3-5-6-4-2;1-3-2/h1-40H;2-10H,1H3;3-6H,1-2H3;3H,1H2,2H3/b;;5-3-,6-4-
• InChIKey: BRKBZFGWBLNEFX-IRSBHVKFSA-N
• XLogP: 22.34
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.21
LogP ≤ 5	22.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,34-dinaphthalen-2-yl-8,20,34,46-tetraza-19,45-diborapentadecacyclo[26.24.1.12,20.13,7.129,33.09,18.011,16.021,26.035,44.038,43.046,53.047,52.019,56.027,55.045,54]hexapentaconta-1,3(56),4,6,9,11,13,15,17,21,23,25,27(55),28(53),29(54),30,32,35(44),36,38,40,42,47,49,51-pentacosaene;(2Z,4Z)-hexa-2,4-diene;1-methyl-3-phenylbenzene;prop-1-ene?

The IUPAC name of 8,34-dinaphthalen-2-yl-8,20,34,46-tetraza-19,45-diborapentadecacyclo[26.24.1.12,20.13,7.129,33.09,18.011,16.021,26.035,44.038,43.046,53.047,52.019,56.027,55.045,54]hexapentaconta-1,3(56),4,6,9,11,13,15,17,21,23,25,27(55),28(53),29(54),30,32,35(44),36,38,40,42,47,49,51-pentacosaene;(2Z,4Z)-hexa-2,4-diene;1-methyl-3-phenylbenzene;prop-1-ene (CID 166527838) is 8,34-dinaphthalen-2-yl-8,20,34,46-tetraza-19,45-diborapentadecacyclo[26.24.1.12,20.13,7.129,33.09,18.011,16.021,26.035,44.038,43.046,53.047,52.019,56.027,55.045,54]hexapentaconta-1,3(56),4,6,9,11,13,15,17,21,23,25,27(55),28(53),29(54),30,32,35(44),36,38,40,42,47,49,51-pentacosaene;(2Z,4Z)-hexa-2,4-diene;1-methyl-3-phenylbenzene;prop-1-ene.

What is the SMILES notation for 8,34-dinaphthalen-2-yl-8,20,34,46-tetraza-19,45-diborapentadecacyclo[26.24.1.12,20.13,7.129,33.09,18.011,16.021,26.035,44.038,43.046,53.047,52.019,56.027,55.045,54]hexapentaconta-1,3(56),4,6,9,11,13,15,17,21,23,25,27(55),28(53),29(54),30,32,35(44),36,38,40,42,47,49,51-pentacosaene;(2Z,4Z)-hexa-2,4-diene;1-methyl-3-phenylbenzene;prop-1-ene?

The canonical SMILES for 8,34-dinaphthalen-2-yl-8,20,34,46-tetraza-19,45-diborapentadecacyclo[26.24.1.12,20.13,7.129,33.09,18.011,16.021,26.035,44.038,43.046,53.047,52.019,56.027,55.045,54]hexapentaconta-1,3(56),4,6,9,11,13,15,17,21,23,25,27(55),28(53),29(54),30,32,35(44),36,38,40,42,47,49,51-pentacosaene;(2Z,4Z)-hexa-2,4-diene;1-methyl-3-phenylbenzene;prop-1-ene is C/C=C\C=C/C.C=CC.Cc1cccc(-c2ccccc2)c1.c1cc2c3c(c1)N(c1ccc4ccccc4c1)c1cc4ccccc4cc1B3n1c3ccccc3c3c4c5c(c-2c31)c1ccccc1n5B1c2c-4cccc2N(c2ccc3ccccc3c2)c2ccc3ccccc3c21.

What is the InChIKey of 8,34-dinaphthalen-2-yl-8,20,34,46-tetraza-19,45-diborapentadecacyclo[26.24.1.12,20.13,7.129,33.09,18.011,16.021,26.035,44.038,43.046,53.047,52.019,56.027,55.045,54]hexapentaconta-1,3(56),4,6,9,11,13,15,17,21,23,25,27(55),28(53),29(54),30,32,35(44),36,38,40,42,47,49,51-pentacosaene;(2Z,4Z)-hexa-2,4-diene;1-methyl-3-phenylbenzene;prop-1-ene?

The InChIKey is BRKBZFGWBLNEFX-IRSBHVKFSA-N. The full InChI is InChI=1S/C70H40B2N4.C13H12.C6H10.C3H6/c1-3-18-44-37-48(34-31-41(44)15-1)73-59-30-14-26-54-65-62-51-23-9-11-27-56(51)75-69(62)64(63-52-24-10-12-28-57(52)76(70(63)65)72(68(54)59)66-50-22-8-7-17-43(50)33-36-60(66)73)53-25-13-29-58-67(53)71(75)55-39-46-20-5-6-21-47(46)40-61(55)74(58)49-35-32-42-16-2-4-19-45(42)38-49;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;1-3-5-6-4-2;1-3-2/h1-40H;2-10H,1H3;3-6H,1-2H3;3H,1H2,2H3/b;;5-3-,6-4-;.

What are the key properties of 8,34-dinaphthalen-2-yl-8,20,34,46-tetraza-19,45-diborapentadecacyclo[26.24.1.12,20.13,7.129,33.09,18.011,16.021,26.035,44.038,43.046,53.047,52.019,56.027,55.045,54]hexapentaconta-1,3(56),4,6,9,11,13,15,17,21,23,25,27(55),28(53),29(54),30,32,35(44),36,38,40,42,47,49,51-pentacosaene;(2Z,4Z)-hexa-2,4-diene;1-methyl-3-phenylbenzene;prop-1-ene?

8,34-dinaphthalen-2-yl-8,20,34,46-tetraza-19,45-diborapentadecacyclo[26.24.1.12,20.13,7.129,33.09,18.011,16.021,26.035,44.038,43.046,53.047,52.019,56.027,55.045,54]hexapentaconta-1,3(56),4,6,9,11,13,15,17,21,23,25,27(55),28(53),29(54),30,32,35(44),36,38,40,42,47,49,51-pentacosaene;(2Z,4Z)-hexa-2,4-diene;1-methyl-3-phenylbenzene;prop-1-ene has a molecular weight of 1251.21 g/mol, XLogP of 22.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,34-dinaphthalen-2-yl-8,20,34,46-tetraza-19,45-diborapentadecacyclo[26.24.1.12,20.13,7.129,33.09,18.011,16.021,26.035,44.038,43.046,53.047,52.019,56.027,55.045,54]hexapentaconta-1,3(56),4,6,9,11,13,15,17,21,23,25,27(55),28(53),29(54),30,32,35(44),36,38,40,42,47,49,51-pentacosaene;(2Z,4Z)-hexa-2,4-diene;1-methyl-3-phenylbenzene;prop-1-ene is sourced from PubChem (CID 166527838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).